ethyl 6-bromo-9-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-2H,3H,7H-[1,4]dioxino[2,3-e]indole-8-carboxylate

• ChemBase ID: 181604
• Molecular Formular: C23H19BrN2O6
• Molecular Mass: 499.31076
• Monoisotopic Mass: 498.04264834
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c2c([nH]c1C(=O)OCC)c(cc1c2OCCO1)Br
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)c1OCCOc1cc2Br
• InChI: InChI=1S/C23H19BrN2O6/c1-2-30-23(29)18-14(7-8-26-21(27)12-5-3-4-6-13(12)22(26)28)17-19(25-18)15(24)11-16-20(17)32-10-9-31-16/h3-6,11,25H,2,7-10H2,1H3
• InChIKey: MEWKUGORKBMKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-9-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-2H,3H,7H-[1,4]dioxino[2,3-e]indole-8-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-9-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2H,3H,7H-[1,4]dioxino[2,3-e]indole-8-carboxylate

Database IDs

• PubChem SID: 164237514
• PubChem CID: 1761731

CALCULATED PROPERTIES

• Acid pKa: 10.712078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5911644
• LogD (pH = 7.4): 3.590981
• Log P: 3.5911665
• Molar Refractivity: 119.8972 cm^3
• Polarizability: 46.05045 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds